5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
C108H127N13S2 — CID 157370457
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(CCn2c3c(c4cc(C)ccc42)CN(C)CC3)nc1.Cc1ccc2c(c1)c1c(n2CCc2cccc(C)n2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCc2cccc(N(C)C)c2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCc2csc3ccccc23)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCc2sccc2C)CCN(C)C1
InChIInChI=1S/C23H29N3.C23H24N2S.2C21H25N3.C20H24N2S/c1-17-8-9-22-20(14-17)21-16-25(4)12-11-23(21)26(22)13-10-18-6-5-7-19(15-18)24(2)3;1-16-7-8-21-19(13-16)20-14-24(2)11-10-22(20)25(21)12-9-17-15-26-23-6-4-3-5-18(17)23;1-15-5-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-4-16(2)13-22-17;1-15-7-8-20-18(13-15)19-14-23(3)11-10-21(19)24(20)12-9-17-6-4-5-16(2)22-17;1-14-4-5-18-16(12-14)17-13-21(3)9-6-19(17)22(18)10-7-20-15(2)8-11-23-20/h5-9,14-15H,10-13,16H2,1-4H3;3-8,13,15H,9-12,14H2,1-2H3;4-7,12-13H,8-11,14H2,1-3H3;4-8,13H,9-12,14H2,1-3H3;4-5,8,11-12H,6-7,9-10,13H2,1-3H3
InChIKeyBJRUWBOCZFMIAM-UHFFFAOYSA-N
MW1671.43 g/mol
LogP21.96
Rot. Bonds16
About 5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 157370457) has the molecular formula C108H127N13S2 and a molecular weight of 1671.43 g/mol. Its IUPAC name is 5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
Molecular Properties
| Compound Name | 5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole |
|---|---|
| PubChem CID | 157370457 |
| Molecular Formula | C108H127N13S2 |
| Molecular Weight | 1671.43 g/mol |
| Exact Mass | 1669.98 |
| IUPAC Name | 5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole |
| SMILES | Cc1ccc(CCn2c3c(c4cc(C)ccc42)CN(C)CC3)nc1.Cc1ccc2c(c1)c1c(n2CCc2cccc(C)n2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCc2cccc(N(C)C)c2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCc2csc3ccccc23)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCc2sccc2C)CCN(C)C1 |
| InChI | InChI=1S/C23H29N3.C23H24N2S.2C21H25N3.C20H24N2S/c1-17-8-9-22-20(14-17)21-16-25(4)12-11-23(21)26(22)13-10-18-6-5-7-19(15-18)24(2)3;1-16-7-8-21-19(13-16)20-14-24(2)11-10-22(20)25(21)12-9-17-15-26-23-6-4-3-5-18(17)23;1-15-5-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-4-16(2)13-22-17;1-15-7-8-20-18(13-15)19-14-23(3)11-10-21(19)24(20)12-9-17-6-4-5-16(2)22-17;1-14-4-5-18-16(12-14)17-13-21(3)9-6-19(17)22(18)10-7-20-15(2)8-11-23-20/h5-9,14-15H,10-13,16H2,1-4H3;3-8,13,15H,9-12,14H2,1-2H3;4-7,12-13H,8-11,14H2,1-3H3;4-8,13H,9-12,14H2,1-3H3;4-5,8,11-12H,6-7,9-10,13H2,1-3H3 |
| InChIKey | BJRUWBOCZFMIAM-UHFFFAOYSA-N |
| XLogP | 21.96 |
| TPSA | 69.87 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1671.43 |
| LogP ≤ 5 | 21.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 157370457) is 5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc(CCn2c3c(c4cc(C)ccc42)CN(C)CC3)nc1.Cc1ccc2c(c1)c1c(n2CCc2cccc(C)n2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCc2cccc(N(C)C)c2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCc2csc3ccccc23)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCc2sccc2C)CCN(C)C1.
What is the InChIKey of 5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is BJRUWBOCZFMIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3.C23H24N2S.2C21H25N3.C20H24N2S/c1-17-8-9-22-20(14-17)21-16-25(4)12-11-23(21)26(22)13-10-18-6-5-7-19(15-18)24(2)3;1-16-7-8-21-19(13-16)20-14-24(2)11-10-22(20)25(21)12-9-17-15-26-23-6-4-3-5-18(17)23;1-15-5-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-4-16(2)13-22-17;1-15-7-8-20-18(13-15)19-14-23(3)11-10-21(19)24(20)12-9-17-6-4-5-16(2)22-17;1-14-4-5-18-16(12-14)17-13-21(3)9-6-19(17)22(18)10-7-20-15(2)8-11-23-20/h5-9,14-15H,10-13,16H2,1-4H3;3-8,13,15H,9-12,14H2,1-2H3;4-7,12-13H,8-11,14H2,1-3H3;4-8,13H,9-12,14H2,1-3H3;4-5,8,11-12H,6-7,9-10,13H2,1-3H3.
What are the key properties of 5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1671.43 g/mol, XLogP of 21.96, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-benzothiophen-3-yl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;3-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]-N,N-dimethylaniline;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 157370457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157370457 — identifiers, structure, computed properties (public domain)
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